MMsINC Database Search


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MMsINC code: MMs01985739

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C(C)C)c1ccc(NC(=O)CCCOc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H25NO4/c1-15(2)25-19-8-6-16(7-9-19)21-20(22)5-4-14-24-18-12-10-17(23-3)11-13-18/h6-13,15H,4-5,14H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7784 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -4.27056	SlogP: 4.2801	Reactive groups: 0

Topological Properties
Globularity: 0.0152658	Sterimol/B1: 2.03469	Sterimol/B2: 3.85623	Sterimol/B3: 4.81203
Sterimol/B4: 5.44058	Sterimol/L: 23.3767

Surface and Volume Properties
Accessible surface: 670.777	Positive charged surface: 466.347	Negative charged surface: 204.43	Volume: 346.5
Hydrophobic surface: 563.442	Hydrophilic surface: 107.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.